methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate

C40H32F6O11S2 — CID 155658652

IUPACmethyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate
SMILESCCc1c(CCc2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)ccc(C(=O)OC)c1OC(=O)COc1ccc(-c2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)cc1
InChIInChI=1S/C40H32F6O11S2/c1-3-29-23(10-11-25-6-4-7-26-15-20-32(35(25)26)56-58(49,50)39(41,42)43)14-19-31(38(48)53-2)37(29)55-34(47)22-54-28-17-12-24(13-18-28)30-9-5-8-27-16-21-33(36(27)30)57-59(51,52)40(44,45)46/h4-9,12-14,17-21H,3,10-11,15-16,22H2,1-2H3
InChIKeyZMJXICGWIGAGLJ-UHFFFAOYSA-N
MW866.81 g/mol
LogP8.00
Rot. Bonds14

About methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate

methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate (PubChem CID 155658652) has the molecular formula C40H32F6O11S2 and a molecular weight of 866.81 g/mol. Its IUPAC name is methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate
PubChem CID155658652
Molecular FormulaC40H32F6O11S2
Molecular Weight866.81 g/mol
Exact Mass866.13
IUPAC Namemethyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate
SMILESCCc1c(CCc2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)ccc(C(=O)OC)c1OC(=O)COc1ccc(-c2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)cc1
InChIInChI=1S/C40H32F6O11S2/c1-3-29-23(10-11-25-6-4-7-26-15-20-32(35(25)26)56-58(49,50)39(41,42)43)14-19-31(38(48)53-2)37(29)55-34(47)22-54-28-17-12-24(13-18-28)30-9-5-8-27-16-21-33(36(27)30)57-59(51,52)40(44,45)46/h4-9,12-14,17-21H,3,10-11,15-16,22H2,1-2H3
InChIKeyZMJXICGWIGAGLJ-UHFFFAOYSA-N
XLogP8.00
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.81
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(13-Oxo-12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-10-yl) 1-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101938747
Methyl 7-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 102104167
Phenyl 1,4-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 102173483
3-[4-(Trifluoromethylsulfonyloxy)phenyl]-6-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid
CID 22336507
3-[3-(Trifluoromethylsulfonyloxy)phenyl]-6-[4-[3-(trifluoromethylsulfonyloxy)phenyl]phenoxy]phthalic acid
CID 22336533
Methyl 2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
CID 23539276
Methyl 2-[3-fluoro-4-(4-methylpent-3-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
CID 23539288
Methyl 2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
CID 23539298
Methyl 2-(3-fluoro-4-phenylmethoxyphenyl)-3,6-dimethoxy-5-(4-methylsulfonyloxyphenyl)benzoate
CID 23539328
Benzyl 5-[3-[3-fluoro-4-[6-(oxiran-2-ylmethoxy)hexoxy]-2-(trifluoromethyl)phenyl]propanoyloxy]-2-[3-[2-methyl-4-[6-(oxiran-2-ylmethoxy)hexoxy]-3-(trifluoromethyl)phenyl]propanoyloxy]benzoate
CID 58309174
1,1,3,3,3-Pentafluoro-2-[3-(2-methylprop-2-enoyloxy)naphthalene-2-carbonyl]oxypropane-1-sulfonate
CID 59222739
1,1,3,3,3-Pentafluoro-2-(3-prop-2-enoyloxynaphthalene-2-carbonyl)oxypropane-1-sulfonate
CID 59222781

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate?
The IUPAC name of methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate (CID 155658652) is methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate.
What is the SMILES notation for methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate?
The canonical SMILES for methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate is CCc1c(CCc2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)ccc(C(=O)OC)c1OC(=O)COc1ccc(-c2cccc3c2C(OS(=O)(=O)C(F)(F)F)=CC3)cc1.
What is the InChIKey of methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate?
The InChIKey is ZMJXICGWIGAGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F6O11S2/c1-3-29-23(10-11-25-6-4-7-26-15-20-32(35(25)26)56-58(49,50)39(41,42)43)14-19-31(38(48)53-2)37(29)55-34(47)22-54-28-17-12-24(13-18-28)30-9-5-8-27-16-21-33(36(27)30)57-59(51,52)40(44,45)46/h4-9,12-14,17-21H,3,10-11,15-16,22H2,1-2H3.
What are the key properties of methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate?
methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate has a molecular weight of 866.81 g/mol, XLogP of 8.00, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4-[2-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]ethyl]-2-[2-[4-[3-(trifluoromethylsulfonyloxy)-1H-inden-4-yl]phenoxy]acetyl]oxybenzoate is sourced from PubChem (CID 155658652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).